element(s): ['C', 'H', 'O'] AFLOW prototype label: AB2C_oP80_60_c2d_5d_c2d Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3779', '1.302355', '0.93903007', '0.0055976307', '0.39603281', '0.27320821', '0.63725026', '0.30410201', '0.40956961', '0.82695426', '0.36824384', '0.45774976', '0.44813508', '0.35556668', '0.30552576', '0.60793114', '0.43384904', '0.14950563', '0.61134274', '0.2752196', '0.48557147', '0.75967684', '0.43446358', '0.360958', '0.89501794', '0.45691948', '0.37316064', '0.57693153', '0.18202617', '0.27834912', '0.76608798', '0.28823648'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0. 0.00559763 0.25 ] [0.27320821 0.63725026 0.30410201] [0.40956961 0.82695426 0.36824384] [0.45774976 0.44813508 0.35556668] [0.30552576 0.60793114 0.43384904] [0.14950563 0.61134274 0.2752196 ] [0.48557147 0.75967684 0.43446358] [0.360958 0.89501794 0.45691948] [0. 0.39603281 0.25 ] [0.37316064 0.57693153 0.18202617] [0.27834912 0.76608798 0.28823648]] spacegroup = 60 cell = [[8.3779, 0, 0], [0, 10.911, 0], [0, 0, 7.8671]] ========================================= Step Time Energy fmax BFGS: 0 14:11:56 -481.570792 8.6374 BFGS: 1 14:11:56 -472.300191 30.4004 BFGS: 2 14:11:56 -476.231005 28.4995 BFGS: 3 14:11:56 -478.619190 20.0519 BFGS: 4 14:11:56 -483.845181 15.8568 BFGS: 5 14:11:56 -484.120149 9.0909 BFGS: 6 14:11:57 -487.248187 20.4093 BFGS: 7 14:11:57 -473.800052 39.0198 BFGS: 8 14:11:57 -479.596387 41.2968 BFGS: 9 14:11:57 -488.454333 12.7547 BFGS: 10 14:11:57 -488.639929 13.7817 BFGS: 11 14:11:57 -496.511046 8.0597 BFGS: 12 14:11:57 -501.220123 9.4328 BFGS: 13 14:11:58 -505.602837 15.6205 BFGS: 14 14:11:58 -510.978371 22.6601 BFGS: 15 14:11:59 -515.563422 31.6927 BFGS: 16 14:11:59 -525.456914 16.8377 BFGS: 17 14:12:00 -537.148603 11.4362 BFGS: 18 14:12:00 -548.379973 9.1044 BFGS: 19 14:12:01 -557.025157 11.8832 BFGS: 20 14:12:01 -569.180500 12.2836 BFGS: 21 14:12:02 -579.336919 17.5756 BFGS: 22 14:12:02 -598.517472 11.9612 BFGS: 23 14:12:03 -614.604799 13.8239 BFGS: 24 14:12:04 -632.153390 11.6761 BFGS: 25 14:12:04 -649.165172 11.6791 BFGS: 26 14:12:05 -665.139565 16.6961 BFGS: 27 14:12:05 -679.760728 23.5898 BFGS: 28 14:12:06 -694.078323 31.2808 BFGS: 29 14:12:06 -708.582354 39.2631 BFGS: 30 14:12:07 -721.851427 44.5722 BFGS: 31 14:12:07 -734.775801 49.5734 BFGS: 32 14:12:08 -747.016755 53.6287 BFGS: 33 14:12:08 -757.326825 58.6425 BFGS: 34 14:12:09 -765.591532 49.7344 BFGS: 35 14:12:09 -774.268656 47.4039 BFGS: 36 14:12:10 -782.572309 42.8918 BFGS: 37 14:12:10 -789.875040 49.6826 BFGS: 38 14:12:11 -793.384240 52.7922 BFGS: 39 14:12:11 -804.942070 45.4965 BFGS: 40 14:12:12 -815.168592 42.0783 BFGS: 41 14:12:13 -825.338325 37.2226 BFGS: 42 14:12:14 -835.750790 33.5979 BFGS: 43 14:12:14 -847.764796 29.3683 BFGS: 44 14:12:15 -860.272323 26.8262 BFGS: 45 14:12:16 -871.825182 25.1817 BFGS: 46 14:12:16 -881.813366 24.5207 BFGS: 47 14:12:17 -893.364192 24.3512 BFGS: 48 14:12:18 -909.145568 27.4713 BFGS: 49 14:12:18 -921.545795 31.3314 BFGS: 50 14:12:19 -933.189964 34.6810 BFGS: 51 14:12:19 -943.596151 36.5596 BFGS: 52 14:12:19 -952.971437 31.5615 BFGS: 53 14:12:20 -960.631222 28.3059 BFGS: 54 14:12:20 -967.403858 25.1788 BFGS: 55 14:12:21 -972.707680 24.3442 BFGS: 56 14:12:22 -977.968395 21.0837 BFGS: 57 14:12:22 -982.833380 20.6239 BFGS: 58 14:12:23 -990.586175 16.5200 BFGS: 59 14:12:24 -995.566581 19.7264 BFGS: 60 14:12:24 -1000.315193 21.2755 BFGS: 61 14:12:25 -1005.421309 19.8612 BFGS: 62 14:12:25 -1010.635229 21.5520 BFGS: 63 14:12:26 -1016.362560 24.0308 BFGS: 64 14:12:26 -1022.213792 26.0627 BFGS: 65 14:12:27 -1028.373859 27.7464 BFGS: 66 14:12:27 -1034.495798 29.0005 BFGS: 67 14:12:27 -1040.498250 29.5639 BFGS: 68 14:12:28 -1046.072177 29.3649 BFGS: 69 14:12:28 -1051.509243 28.3419 BFGS: 70 14:12:28 -1056.701200 26.8029 BFGS: 71 14:12:28 -1062.251642 24.9534 BFGS: 72 14:12:29 -1067.691869 23.0790 BFGS: 73 14:12:29 -1073.515990 21.8618 BFGS: 74 14:12:29 -1078.186601 21.8990 BFGS: 75 14:12:29 -1089.564220 21.3241 BFGS: 76 14:12:30 -1101.750894 21.6319 BFGS: 77 14:12:30 -1112.576713 18.3123 BFGS: 78 14:12:30 -1122.624605 26.2712 BFGS: 79 14:12:30 -1130.113663 24.5583 BFGS: 80 14:12:31 -1135.768361 15.6617 BFGS: 81 14:12:31 -1139.677935 22.0848 BFGS: 82 14:12:31 -1144.020057 15.8705 BFGS: 83 14:12:32 -1145.984171 13.5717 BFGS: 84 14:12:32 -1148.535298 14.4201 BFGS: 85 14:12:32 -1150.721477 14.9998 BFGS: 86 14:12:33 -1152.550301 15.4025 BFGS: 87 14:12:33 -1154.393217 15.6293 BFGS: 88 14:12:33 -1156.137415 15.7185 BFGS: 89 14:12:34 -1157.887333 15.6793 BFGS: 90 14:12:34 -1159.609086 15.5201 BFGS: 91 14:12:35 -1161.324490 15.4345 BFGS: 92 14:12:35 -1163.020190 15.8580 BFGS: 93 14:12:36 -1164.696353 16.0958 BFGS: 94 14:12:36 -1166.342357 16.1685 BFGS: 95 14:12:36 -1167.949324 16.0395 BFGS: 96 14:12:37 -1169.504684 15.7213 BFGS: 97 14:12:37 -1171.001239 15.3388 BFGS: 98 14:12:38 -1172.429962 15.1838 BFGS: 99 14:12:38 -1173.784955 14.9514 BFGS: 100 14:12:39 -1175.063480 14.6274 BFGS: 101 14:12:39 -1176.262606 14.2376 BFGS: 102 14:12:39 -1177.384115 13.7644 BFGS: 103 14:12:40 -1178.426325 13.2455 BFGS: 104 14:12:40 -1179.394637 12.6495 BFGS: 105 14:12:40 -1180.286564 12.0379 BFGS: 106 14:12:41 -1181.112641 11.3451 BFGS: 107 14:12:41 -1181.866428 10.6805 BFGS: 108 14:12:41 -1182.568044 9.9175 BFGS: 109 14:12:41 -1183.201542 9.2202 BFGS: 110 14:12:42 -1183.800473 8.9264 BFGS: 111 14:12:42 -1184.341508 8.7941 BFGS: 112 14:12:42 -1184.861292 8.7010 BFGS: 113 14:12:43 -1185.339598 8.5409 BFGS: 114 14:12:43 -1185.814067 8.4272 BFGS: 115 14:12:43 -1186.258069 8.2443 BFGS: 116 14:12:44 -1186.708903 8.0964 BFGS: 117 14:12:44 -1187.152123 7.9197 BFGS: 118 14:12:44 -1187.606634 7.7480 BFGS: 119 14:12:45 -1188.072239 7.5805 BFGS: 120 14:12:45 -1188.554499 7.4179 BFGS: 121 14:12:45 -1189.055832 7.2764 BFGS: 122 14:12:46 -1189.575528 7.1610 BFGS: 123 14:12:46 -1190.110606 7.3294 BFGS: 124 14:12:46 -1190.646159 7.5357 BFGS: 125 14:12:47 -1191.168711 7.6733 BFGS: 126 14:12:47 -1191.707454 7.8926 BFGS: 127 14:12:47 -1192.240589 8.6057 BFGS: 128 14:12:48 -1192.767938 9.4608 BFGS: 129 14:12:48 -1193.287938 10.3386 BFGS: 130 14:12:48 -1193.800328 11.2276 BFGS: 131 14:12:48 -1194.303664 12.1335 BFGS: 132 14:12:49 -1194.797238 13.0443 BFGS: 133 14:12:49 -1195.280621 13.9586 BFGS: 134 14:12:49 -1195.753651 14.8717 BFGS: 135 14:12:49 -1196.216132 15.7811 BFGS: 136 14:12:49 -1196.669234 16.6793 BFGS: 137 14:12:50 -1197.113466 17.5699 BFGS: 138 14:12:50 -1197.550767 18.4462 BFGS: 139 14:12:50 -1197.982668 19.3148 BFGS: 140 14:12:51 -1198.411696 20.1694 BFGS: 141 14:12:51 -1198.839820 21.0164 BFGS: 142 14:12:51 -1199.269511 21.8489 BFGS: 143 14:12:52 -1199.702120 22.6664 BFGS: 144 14:12:52 -1200.137047 23.4412 BFGS: 145 14:12:52 -1200.582101 24.2424 BFGS: 146 14:12:52 -1201.051596 25.0250 BFGS: 147 14:12:52 -1201.564804 25.8577 BFGS: 148 14:12:52 -1202.163016 26.6988 BFGS: 149 14:12:52 -1202.913380 27.6581 BFGS: 150 14:12:53 -1203.999758 28.7083 BFGS: 151 14:12:53 -1205.915014 30.1373 BFGS: 152 14:12:53 -1210.564489 31.8957 BFGS: 153 14:12:53 -1218.233223 33.4528 BFGS: 154 14:12:53 -1213.147029 56.1080 BFGS: 155 14:12:54 -1221.465437 31.4590 BFGS: 156 14:12:54 -1223.278455 30.9854 BFGS: 157 14:12:54 -1225.507046 30.7788 BFGS: 158 14:12:55 -1227.298074 29.9994 BFGS: 159 14:12:55 -1228.977547 29.9392 BFGS: 160 14:12:55 -1230.860500 29.1036 BFGS: 161 14:12:56 -1232.993948 29.1333 BFGS: 162 14:12:56 -1239.748953 27.4895 BFGS: 163 14:12:57 -1247.128623 21.7156 BFGS: 164 14:12:57 -1246.613885 27.4526 BFGS: 165 14:12:57 -1251.821274 14.2207 BFGS: 166 14:12:58 -1253.353240 12.2776 BFGS: 167 14:12:58 -1255.362844 11.2771 BFGS: 168 14:12:59 -1256.302737 13.7172 BFGS: 169 14:12:59 -1257.120424 15.2554 BFGS: 170 14:13:00 -1257.976936 16.3405 BFGS: 171 14:13:00 -1258.868781 17.2571 BFGS: 172 14:13:00 -1259.760444 17.8446 BFGS: 173 14:13:00 -1260.650014 18.3747 BFGS: 174 14:13:01 -1261.541978 18.7433 BFGS: 175 14:13:01 -1262.437380 19.0738 BFGS: 176 14:13:01 -1263.339564 19.3300 BFGS: 177 14:13:01 -1264.248206 19.5664 BFGS: 178 14:13:02 -1265.165473 19.7733 BFGS: 179 14:13:02 -1266.093600 19.9721 BFGS: 180 14:13:02 -1267.030723 20.1669 BFGS: 181 14:13:03 -1267.965285 20.3782 BFGS: 182 14:13:03 -1268.910156 20.6058 BFGS: 183 14:13:03 -1269.871795 21.1497 BFGS: 184 14:13:03 -1270.860052 21.7736 BFGS: 185 14:13:04 -1271.878415 22.4035 BFGS: 186 14:13:04 -1272.938914 23.0391 BFGS: 187 14:13:04 -1274.043272 23.6772 BFGS: 188 14:13:04 -1275.204409 24.3208 BFGS: 189 14:13:05 -1276.418754 24.9548 BFGS: 190 14:13:05 -1277.674026 25.5895 BFGS: 191 14:13:05 -1278.939731 26.2072 BFGS: 192 14:13:06 -1280.174019 26.8208 BFGS: 193 14:13:06 -1281.362089 27.3909 BFGS: 194 14:13:06 -1282.467155 27.9220 BFGS: 195 14:13:07 -1283.459758 28.3884 BFGS: 196 14:13:07 -1284.331652 28.8012 BFGS: 197 14:13:07 -1285.133441 29.2099 BFGS: 198 14:13:07 -1285.946580 29.7338 BFGS: 199 14:13:08 -1286.828855 30.4042 BFGS: 200 14:13:08 -1287.786199 31.1760 BFGS: 201 14:13:08 -1288.802663 31.9694 BFGS: 202 14:13:08 -1289.866468 32.7578 BFGS: 203 14:13:09 -1290.970782 33.4923 BFGS: 204 14:13:09 -1292.069514 34.1489 BFGS: 205 14:13:09 -1293.151243 34.6757 BFGS: 206 14:13:09 -1294.217403 35.0914 BFGS: 207 14:13:09 -1295.271166 35.3336 BFGS: 208 14:13:09 -1296.305745 35.4317 BFGS: 209 14:13:10 -1297.323266 35.2933 BFGS: 210 14:13:10 -1298.312273 34.9887 BFGS: 211 14:13:11 -1299.278341 34.3856 BFGS: 212 14:13:11 -1300.206143 33.6287 BFGS: 213 14:13:11 -1301.108405 32.5371 BFGS: 214 14:13:11 -1301.967360 31.3414 BFGS: 215 14:13:11 -1302.802319 29.8311 BFGS: 216 14:13:12 -1303.595477 28.2692 BFGS: 217 14:13:12 -1304.368125 26.4791 BFGS: 218 14:13:12 -1305.104806 24.6631 BFGS: 219 14:13:13 -1305.822859 22.7329 BFGS: 220 14:13:13 -1306.509976 20.7784 BFGS: 221 14:13:13 -1307.178499 18.8182 BFGS: 222 14:13:13 -1307.818535 16.8214 BFGS: 223 14:13:14 -1308.439830 15.6600 BFGS: 224 14:13:14 -1309.033496 14.9297 BFGS: 225 14:13:14 -1309.609879 14.2236 BFGS: 226 14:13:15 -1310.158739 13.4180 BFGS: 227 14:13:15 -1310.691422 12.6524 BFGS: 228 14:13:15 -1311.196159 12.1864 BFGS: 229 14:13:15 -1311.684434 11.6813 BFGS: 230 14:13:15 -1312.144133 11.1812 BFGS: 231 14:13:15 -1312.584008 10.5277 BFGS: 232 14:13:16 -1312.993719 9.8393 BFGS: 233 14:13:16 -1313.378008 9.6513 BFGS: 234 14:13:16 -1313.728252 10.2735 BFGS: 235 14:13:16 -1314.046663 10.6151 BFGS: 236 14:13:16 -1314.328584 10.9681 BFGS: 237 14:13:16 -1314.577652 11.0641 BFGS: 238 14:13:17 -1314.796015 11.1442 BFGS: 239 14:13:17 -1314.992990 11.0047 BFGS: 240 14:13:17 -1315.177559 10.8529 BFGS: 241 14:13:17 -1315.360282 10.5599 BFGS: 242 14:13:17 -1315.546818 10.2819 BFGS: 243 14:13:17 -1315.740188 9.9529 BFGS: 244 14:13:17 -1315.939844 9.6567 BFGS: 245 14:13:17 -1316.144641 9.3599 BFGS: 246 14:13:18 -1316.352780 9.0978 BFGS: 247 14:13:18 -1316.562525 8.8569 BFGS: 248 14:13:18 -1316.772938 8.6389 BFGS: 249 14:13:18 -1316.983063 8.4468 BFGS: 250 14:13:18 -1317.192281 8.2742 BFGS: 251 14:13:18 -1317.400147 8.1228 BFGS: 252 14:13:19 -1317.606441 7.9875 BFGS: 253 14:13:19 -1317.811012 7.8689 BFGS: 254 14:13:19 -1318.013840 7.9102 BFGS: 255 14:13:19 -1318.215035 8.1674 BFGS: 256 14:13:19 -1318.414263 8.4045 BFGS: 257 14:13:19 -1318.612074 8.6250 BFGS: 258 14:13:19 -1318.808134 8.8420 BFGS: 259 14:13:19 -1319.002895 9.0418 BFGS: 260 14:13:19 -1319.196578 9.2334 BFGS: 261 14:13:20 -1319.389259 9.4164 BFGS: 262 14:13:20 -1319.580985 9.5978 BFGS: 263 14:13:20 -1319.771835 9.7677 BFGS: 264 14:13:20 -1319.961855 9.9299 BFGS: 265 14:13:20 -1320.151186 10.0893 BFGS: 266 14:13:20 -1320.339833 10.2412 BFGS: 267 14:13:20 -1320.527905 10.3915 BFGS: 268 14:13:20 -1320.715425 10.5351 BFGS: 269 14:13:20 -1320.902496 10.6779 BFGS: 270 14:13:20 -1321.089285 10.8146 BFGS: 271 14:13:20 -1321.275217 10.9539 BFGS: 272 14:13:20 -1321.460943 11.0847 BFGS: 273 14:13:21 -1321.646534 11.2170 BFGS: 274 14:13:21 -1321.831948 11.3425 BFGS: 275 14:13:21 -1322.017283 11.4707 BFGS: 276 14:13:21 -1322.202495 11.5915 BFGS: 277 14:13:21 -1322.387557 11.7161 BFGS: 278 14:13:21 -1322.572520 11.8328 BFGS: 279 14:13:22 -1322.757380 11.9542 BFGS: 280 14:13:22 -1322.942249 12.0674 BFGS: 281 14:13:22 -1323.127006 12.1870 BFGS: 282 14:13:22 -1323.310902 12.2832 BFGS: 283 14:13:22 -1323.495159 12.4004 BFGS: 284 14:13:23 -1323.679336 12.5009 BFGS: 285 14:13:23 -1323.863648 12.6081 BFGS: 286 14:13:23 -1324.047958 12.7162 BFGS: 287 14:13:23 -1324.232300 12.8236 BFGS: 288 14:13:23 -1324.416532 12.9366 BFGS: 289 14:13:23 -1324.600800 13.0404 BFGS: 290 14:13:24 -1324.785025 13.1508 BFGS: 291 14:13:24 -1324.969687 13.2552 BFGS: 292 14:13:24 -1325.156736 13.3675 BFGS: 293 14:13:24 -1325.343056 13.4565 BFGS: 294 14:13:24 -1325.529641 13.6498 BFGS: 295 14:13:24 -1325.716329 13.7773 BFGS: 296 14:13:25 -1325.903032 13.8782 BFGS: 297 14:13:25 -1326.090326 13.9789 BFGS: 298 14:13:25 -1326.277691 14.0825 BFGS: 299 14:13:25 -1326.465455 14.1851 BFGS: 300 14:13:25 -1326.654268 14.2862 BFGS: 301 14:13:25 -1326.844264 14.3819 BFGS: 302 14:13:25 -1327.034146 14.4836 BFGS: 303 14:13:26 -1327.224261 14.5795 BFGS: 304 14:13:26 -1327.415367 14.6822 BFGS: 305 14:13:26 -1327.606601 14.7827 BFGS: 306 14:13:26 -1327.798506 14.8832 BFGS: 307 14:13:26 -1327.990543 14.9833 BFGS: 308 14:13:26 -1328.182833 15.0834 BFGS: 309 14:13:26 -1328.375474 15.1837 BFGS: 310 14:13:26 -1328.568533 15.2838 BFGS: 311 14:13:27 -1328.762083 15.3839 BFGS: 312 14:13:27 -1328.956183 15.4839 BFGS: 313 14:13:27 -1329.150899 15.5837 BFGS: 314 14:13:27 -1329.346292 15.6834 BFGS: 315 14:13:27 -1329.542532 15.7767 BFGS: 316 14:13:27 -1329.740482 15.8769 BFGS: 317 14:13:27 -1329.939083 15.9740 BFGS: 318 14:13:27 -1330.139081 16.0695 BFGS: 319 14:13:27 -1330.340673 16.1615 BFGS: 320 14:13:27 -1330.544451 16.2590 BFGS: 321 14:13:28 -1330.749053 16.3543 BFGS: 322 14:13:28 -1330.954749 16.4508 BFGS: 323 14:13:28 -1331.161679 16.5466 BFGS: 324 14:13:28 -1331.370159 16.6413 BFGS: 325 14:13:28 -1331.580489 16.7383 BFGS: 326 14:13:28 -1331.792206 16.8322 BFGS: 327 14:13:28 -1332.005625 16.9283 BFGS: 328 14:13:28 -1332.220853 17.0230 BFGS: 329 14:13:28 -1332.438094 17.1188 BFGS: 330 14:13:28 -1332.657487 17.2137 BFGS: 331 14:13:28 -1332.879225 17.3092 BFGS: 332 14:13:28 -1333.103482 17.4042 BFGS: 333 14:13:28 -1333.330471 17.4996 BFGS: 334 14:13:29 -1333.560407 17.5946 BFGS: 335 14:13:29 -1333.793541 17.6899 BFGS: 336 14:13:29 -1334.030590 17.7850 BFGS: 337 14:13:29 -1334.273043 17.8776 BFGS: 338 14:13:29 -1334.519626 17.9673 BFGS: 339 14:13:29 -1334.770666 18.0650 BFGS: 340 14:13:29 -1335.026664 18.1577 BFGS: 341 14:13:29 -1335.288578 18.2626 BFGS: 342 14:13:29 -1335.556399 18.3550 BFGS: 343 14:13:29 -1335.831169 18.4548 BFGS: 344 14:13:29 -1336.114474 18.5555 BFGS: 345 14:13:29 -1336.407227 18.6567 BFGS: 346 14:13:29 -1336.709699 18.7496 BFGS: 347 14:13:29 -1337.023184 18.8505 BFGS: 348 14:13:29 -1337.348866 18.9465 BFGS: 349 14:13:30 -1337.688717 19.0509 BFGS: 350 14:13:30 -1338.045151 19.1484 BFGS: 351 14:13:30 -1338.422041 19.2548 BFGS: 352 14:13:30 -1338.821385 19.3494 BFGS: 353 14:13:30 -1339.247074 19.4633 BFGS: 354 14:13:30 -1339.702732 19.5595 BFGS: 355 14:13:30 -1340.195119 19.6805 BFGS: 356 14:13:30 -1340.729067 19.7752 BFGS: 357 14:13:30 -1341.316141 19.9037 BFGS: 358 14:13:30 -1341.958264 19.9785 BFGS: 359 14:13:30 -1342.673446 20.1377 BFGS: 360 14:13:30 -1343.456657 20.1301 BFGS: 361 14:13:30 -1344.081503 20.2219 BFGS: 362 14:13:30 -1344.654277 20.4094 BFGS: 363 14:13:31 -1345.532301 20.5333 BFGS: 364 14:13:31 -1346.493819 20.1698 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BFGS: 415 14:13:35 -1394.266015 24.0787 BFGS: 416 14:13:36 -1394.934668 24.1795 BFGS: 417 14:13:36 -1395.600617 24.2585 BFGS: 418 14:13:36 -1396.264645 24.3210 BFGS: 419 14:13:36 -1396.926934 24.3643 BFGS: 420 14:13:36 -1397.588047 24.3917 BFGS: 421 14:13:36 -1398.248181 24.4016 BFGS: 422 14:13:36 -1398.907773 24.3964 BFGS: 423 14:13:36 -1399.567005 24.3750 BFGS: 424 14:13:36 -1400.226222 24.3392 BFGS: 425 14:13:36 -1400.885769 24.2839 BFGS: 426 14:13:36 -1401.545847 24.2220 BFGS: 427 14:13:37 -1402.206488 24.1460 BFGS: 428 14:13:37 -1402.867632 24.0546 BFGS: 429 14:13:37 -1403.529629 23.9510 BFGS: 430 14:13:37 -1404.192572 23.8338 BFGS: 431 14:13:37 -1404.856657 23.7046 BFGS: 432 14:13:37 -1405.521926 23.5626 BFGS: 433 14:13:37 -1406.188520 23.4089 BFGS: 434 14:13:38 -1406.856463 23.2431 BFGS: 435 14:13:38 -1407.525861 23.0658 BFGS: 436 14:13:38 -1408.196726 22.8768 BFGS: 437 14:13:38 -1408.869138 22.6766 BFGS: 438 14:13:38 -1409.543106 22.4650 BFGS: 439 14:13:38 -1410.218716 22.2427 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BFGS: 665 14:14:08 -1509.274088 16.5422 BFGS: 666 14:14:08 -1509.920034 16.7140 BFGS: 667 14:14:08 -1510.580361 16.8821 BFGS: 668 14:14:08 -1511.254249 17.0458 BFGS: 669 14:14:08 -1511.942101 17.2046 BFGS: 670 14:14:08 -1512.641695 17.3547 BFGS: 671 14:14:09 -1513.352094 17.4959 BFGS: 672 14:14:09 -1514.071944 17.6263 BFGS: 673 14:14:09 -1514.799497 17.7406 BFGS: 674 14:14:09 -1515.533085 17.8484 BFGS: 675 14:14:09 -1516.271106 17.9388 BFGS: 676 14:14:09 -1517.009867 18.0060 BFGS: 677 14:14:09 -1517.746139 18.0575 BFGS: 678 14:14:09 -1518.471670 18.0780 BFGS: 679 14:14:09 -1519.190841 18.0870 BFGS: 680 14:14:10 -1519.900021 18.0745 BFGS: 681 14:14:10 -1520.602855 18.0484 BFGS: 682 14:14:10 -1521.296203 18.0065 BFGS: 683 14:14:10 -1521.983293 17.9518 BFGS: 684 14:14:10 -1522.660098 17.8759 BFGS: 685 14:14:10 -1523.330526 17.7902 BFGS: 686 14:14:10 -1523.991954 17.6915 BFGS: 687 14:14:10 -1524.647170 17.5864 BFGS: 688 14:14:10 -1525.295238 17.4747 BFGS: 689 14:14:11 -1525.937037 17.3568 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BFGS: 715 14:14:13 -1541.552987 15.0071 BFGS: 716 14:14:13 -1542.137717 14.9505 BFGS: 717 14:14:13 -1542.722887 14.8939 BFGS: 718 14:14:14 -1543.308220 14.8395 BFGS: 719 14:14:14 -1543.894280 14.7837 BFGS: 720 14:14:14 -1544.480815 14.7312 BFGS: 721 14:14:14 -1545.073304 14.6714 BFGS: 722 14:14:14 -1545.672178 14.6209 BFGS: 723 14:14:14 -1546.283540 14.5477 BFGS: 724 14:14:14 -1546.904272 14.4988 BFGS: 725 14:14:15 -1547.540952 14.3980 BFGS: 726 14:14:15 -1548.182002 14.5525 BFGS: 727 14:14:15 -1548.838806 14.5687 BFGS: 728 14:14:15 -1549.523195 14.4561 BFGS: 729 14:14:15 -1550.220778 14.4108 BFGS: 730 14:14:15 -1550.938560 14.3154 BFGS: 731 14:14:15 -1551.674059 14.2618 BFGS: 732 14:14:15 -1552.428223 14.1642 BFGS: 733 14:14:16 -1553.199098 14.1032 BFGS: 734 14:14:16 -1553.987937 14.0029 BFGS: 735 14:14:16 -1554.793560 13.9478 BFGS: 736 14:14:16 -1555.616962 13.8379 BFGS: 737 14:14:16 -1556.457130 13.8078 BFGS: 738 14:14:16 -1557.314956 13.6283 BFGS: 739 14:14:16 -1558.160764 13.2587 BFGS: 740 14:14:16 -1559.064774 13.2535 BFGS: 741 14:14:17 -1559.941480 13.0258 BFGS: 742 14:14:17 -1560.838080 12.8948 BFGS: 743 14:14:17 -1561.797895 12.9087 BFGS: 744 14:14:17 -1562.758967 12.9485 BFGS: 745 14:14:17 -1563.720980 13.0227 BFGS: 746 14:14:17 -1564.681856 13.1456 BFGS: 747 14:14:17 -1565.638706 13.3402 BFGS: 748 14:14:18 -1566.587153 13.6380 BFGS: 749 14:14:18 -1567.516563 14.0907 BFGS: 750 14:14:18 -1568.405614 14.7713 BFGS: 751 14:14:18 -1569.248666 15.7036 BFGS: 752 14:14:18 -1570.335290 16.1052 BFGS: 753 14:14:18 -1571.359844 16.3659 BFGS: 754 14:14:18 -1572.346538 16.4161 BFGS: 755 14:14:18 -1573.309550 16.2836 BFGS: 756 14:14:18 -1574.252839 16.0285 BFGS: 757 14:14:19 -1575.177108 15.7108 BFGS: 758 14:14:19 -1576.081247 15.3659 BFGS: 759 14:14:19 -1576.966859 15.0235 BFGS: 760 14:14:19 -1577.834896 14.6981 BFGS: 761 14:14:19 -1578.686878 14.3963 BFGS: 762 14:14:20 -1579.522742 14.1248 BFGS: 763 14:14:20 -1580.345452 13.8760 BFGS: 764 14:14:20 -1581.155639 13.6556 BFGS: 765 14:14:20 -1581.954153 13.4529 BFGS: 766 14:14:20 -1582.742691 13.2691 BFGS: 767 14:14:20 -1583.523206 13.0998 BFGS: 768 14:14:20 -1584.294732 12.9478 BFGS: 769 14:14:21 -1585.058134 12.8098 BFGS: 770 14:14:21 -1585.814056 12.6849 BFGS: 771 14:14:21 -1586.561660 12.5734 BFGS: 772 14:14:21 -1587.302525 12.4707 BFGS: 773 14:14:21 -1588.036417 12.3804 BFGS: 774 14:14:21 -1588.764110 12.3026 BFGS: 775 14:14:21 -1589.485071 12.2276 BFGS: 776 14:14:22 -1590.199819 12.1577 BFGS: 777 14:14:22 -1590.908594 12.0939 BFGS: 778 14:14:22 -1591.611379 12.0656 BFGS: 779 14:14:22 -1592.308167 12.0705 BFGS: 780 14:14:22 -1592.998558 12.0760 BFGS: 781 14:14:22 -1593.682027 12.0827 BFGS: 782 14:14:22 -1594.359750 12.0905 BFGS: 783 14:14:22 -1595.031746 12.1000 BFGS: 784 14:14:23 -1595.698022 12.1113 BFGS: 785 14:14:23 -1596.358610 12.1249 BFGS: 786 14:14:23 -1597.013550 12.1409 BFGS: 787 14:14:23 -1597.662895 12.1596 BFGS: 788 14:14:23 -1598.307141 12.1829 BFGS: 789 14:14:23 -1598.945239 12.2084 BFGS: 790 14:14:23 -1599.577856 12.2370 BFGS: 791 14:14:23 -1600.204883 12.2691 BFGS: 792 14:14:24 -1600.826615 12.3056 BFGS: 793 14:14:24 -1601.442481 12.3435 BFGS: 794 14:14:24 -1602.053578 12.3875 BFGS: 795 14:14:24 -1602.659917 12.4353 BFGS: 796 14:14:24 -1603.261793 12.4875 BFGS: 797 14:14:24 -1603.859317 12.5442 BFGS: 798 14:14:24 -1604.452258 12.6050 BFGS: 799 14:14:24 -1605.041557 12.6702 BFGS: 800 14:14:25 -1605.625180 12.7415 BFGS: 801 14:14:25 -1606.203695 12.8170 BFGS: 802 14:14:25 -1606.778307 12.8967 BFGS: 803 14:14:25 -1607.349206 12.9808 BFGS: 804 14:14:25 -1607.916521 13.0693 BFGS: 805 14:14:26 -1608.480367 13.1624 BFGS: 806 14:14:26 -1609.041142 13.2599 BFGS: 807 14:14:26 -1609.597862 13.3621 BFGS: 808 14:14:27 -1610.150919 13.4683 BFGS: 809 14:14:27 -1610.701139 13.5796 BFGS: 810 14:14:27 -1611.248087 13.6953 BFGS: 811 14:14:27 -1611.792108 13.8155 BFGS: 812 14:14:28 -1612.333687 13.9403 BFGS: 813 14:14:28 -1612.872576 14.0705 BFGS: 814 14:14:28 -1613.409073 14.2050 BFGS: 815 14:14:28 -1613.942787 14.3446 BFGS: 816 14:14:28 -1614.474070 14.4889 BFGS: 817 14:14:29 -1615.003014 14.6379 BFGS: 818 14:14:29 -1615.529671 14.7917 BFGS: 819 14:14:29 -1616.054085 14.9503 BFGS: 820 14:14:29 -1616.576499 15.1138 BFGS: 821 14:14:29 -1617.096430 15.2822 BFGS: 822 14:14:29 -1617.614320 15.4560 BFGS: 823 14:14:30 -1618.129867 15.6345 BFGS: 824 14:14:30 -1618.642696 15.8134 BFGS: 825 14:14:30 -1619.153367 16.0027 BFGS: 826 14:14:30 -1619.661621 16.1967 BFGS: 827 14:14:30 -1620.167946 16.3961 BFGS: 828 14:14:31 -1620.671775 16.6011 BFGS: 829 14:14:31 -1621.172486 16.8115 BFGS: 830 14:14:31 -1621.670875 17.0274 BFGS: 831 14:14:31 -1622.166790 17.2487 BFGS: 832 14:14:32 -1622.659882 17.4754 BFGS: 833 14:14:32 -1623.150262 17.7101 BFGS: 834 14:14:32 -1623.637686 17.9474 BFGS: 835 14:14:32 -1624.122510 18.1907 BFGS: 836 14:14:32 -1624.604576 18.4396 BFGS: 837 14:14:33 -1625.083631 18.6938 BFGS: 838 14:14:33 -1625.559489 18.9547 BFGS: 839 14:14:33 -1626.032706 19.2207 BFGS: 840 14:14:33 -1626.502282 19.4928 BFGS: 841 14:14:34 -1626.968401 19.7693 BFGS: 842 14:14:34 -1627.431578 20.0520 BFGS: 843 14:14:34 -1627.891557 20.3410 BFGS: 844 14:14:34 -1628.348169 20.6357 BFGS: 845 14:14:34 -1628.801217 20.9360 BFGS: 846 14:14:34 -1629.251072 21.2422 BFGS: 847 14:14:34 -1629.697666 21.5539 BFGS: 848 14:14:35 -1630.141081 21.8710 BFGS: 849 14:14:35 -1630.581948 22.1938 BFGS: 850 14:14:35 -1631.019386 22.5216 BFGS: 851 14:14:35 -1631.453812 22.8547 BFGS: 852 14:14:35 -1631.885712 23.1932 BFGS: 853 14:14:35 -1632.315435 23.5372 BFGS: 854 14:14:36 -1632.743011 23.8851 BFGS: 855 14:14:36 -1633.168706 24.2379 BFGS: 856 14:14:36 -1633.592813 24.5956 BFGS: 857 14:14:36 -1634.015865 24.9583 BFGS: 858 14:14:37 -1634.438253 25.3262 BFGS: 859 14:14:37 -1634.860486 25.6989 BFGS: 860 14:14:37 -1635.283095 26.0769 BFGS: 861 14:14:37 -1635.706460 26.4603 BFGS: 862 14:14:37 -1636.131178 26.8497 BFGS: 863 14:14:38 -1636.557905 27.2455 BFGS: 864 14:14:38 -1636.987432 27.6503 BFGS: 865 14:14:38 -1637.419953 28.0624 BFGS: 866 14:14:38 -1637.854751 28.4843 BFGS: 867 14:14:38 -1638.293461 28.9177 BFGS: 868 14:14:38 -1638.736019 29.3633 BFGS: 869 14:14:39 -1639.178783 29.8249 BFGS: 870 14:14:39 -1639.621786 30.3031 BFGS: 871 14:14:39 -1640.065419 30.7964 BFGS: 872 14:14:39 -1640.509322 31.3046 BFGS: 873 14:14:40 -1640.953417 31.8274 BFGS: 874 14:14:40 -1641.398142 32.3586 BFGS: 875 14:14:40 -1641.942512 33.0413 BFGS: 876 14:14:40 -1642.383210 33.5889 BFGS: 877 14:14:40 -1642.822376 34.1472 BFGS: 878 14:14:40 -1643.260841 34.7153 BFGS: 879 14:14:40 -1643.697891 35.2910 BFGS: 880 14:14:41 -1644.133176 35.8653 BFGS: 881 14:14:41 -1644.566730 36.4385 BFGS: 882 14:14:41 -1644.998200 37.0070 BFGS: 883 14:14:41 -1645.426324 37.5610 BFGS: 884 14:14:41 -1645.851111 38.0979 BFGS: 885 14:14:41 -1646.271386 38.6102 BFGS: 886 14:14:41 -1646.686188 39.0923 BFGS: 887 14:14:42 -1647.094643 39.5386 BFGS: 888 14:14:42 -1647.495471 39.9444 BFGS: 889 14:14:42 -1647.888582 40.3050 BFGS: 890 14:14:42 -1648.273639 40.6195 BFGS: 891 14:14:42 -1648.651636 40.8883 BFGS: 892 14:14:42 -1649.024120 41.1134 BFGS: 893 14:14:42 -1649.392275 41.2923 BFGS: 894 14:14:42 -1649.758938 41.4373 BFGS: 895 14:14:43 -1650.126722 41.5438 BFGS: 896 14:14:43 -1650.498692 41.6203 BFGS: 897 14:14:43 -1650.877897 41.6678 BFGS: 898 14:14:43 -1651.267212 41.6885 BFGS: 899 14:14:43 -1651.667302 41.6856 BFGS: 900 14:14:43 -1652.080542 41.6604 BFGS: 901 14:14:43 -1652.507915 41.6177 BFGS: 902 14:14:43 -1652.949416 41.5571 BFGS: 903 14:14:44 -1653.405901 41.4708 BFGS: 904 14:14:44 -1653.876403 41.3769 BFGS: 905 14:14:44 -1654.281956 41.2450 BFGS: 906 14:14:44 -1655.158465 40.7680 BFGS: 907 14:14:44 -1656.485739 40.2325 BFGS: 908 14:14:44 -1658.433254 39.4411 BFGS: 909 14:14:44 -1661.172423 38.5523 BFGS: 910 14:14:45 -1665.199178 37.5594 BFGS: 911 14:14:45 -1671.035734 36.4688 BFGS: 912 14:14:45 -1675.227378 33.9729 BFGS: 913 14:14:45 -1677.474544 31.0426 BFGS: 914 14:14:45 -1679.632162 29.9278 BFGS: 915 14:14:45 -1681.689556 29.1093 BFGS: 916 14:14:45 -1683.778095 28.3749 BFGS: 917 14:14:46 -1685.878535 27.7495 BFGS: 918 14:14:46 -1687.970800 27.2134 BFGS: 919 14:14:46 -1690.125205 26.8468 BFGS: 920 14:14:46 -1692.217365 26.4479 BFGS: 921 14:14:46 -1694.305749 26.0970 BFGS: 922 14:14:46 -1696.382575 25.7859 BFGS: 923 14:14:47 -1698.446765 25.5170 BFGS: 924 14:14:47 -1700.496695 25.2874 BFGS: 925 14:14:47 -1702.533438 25.1010 BFGS: 926 14:14:47 -1704.554911 24.9557 BFGS: 927 14:14:47 -1706.563274 24.8512 BFGS: 928 14:14:47 -1708.555219 24.7846 BFGS: 929 14:14:47 -1710.534124 24.7576 BFGS: 930 14:14:48 -1712.494982 25.0546 BFGS: 931 14:14:48 -1714.439881 25.7505 BFGS: 932 14:14:48 -1716.363443 26.5060 BFGS: 933 14:14:48 -1718.268230 27.0248 BFGS: 934 14:14:48 -1720.150931 27.6780 BFGS: 935 14:14:48 -1722.012162 27.9579 BFGS: 936 14:14:48 -1723.813446 28.5415 BFGS: 937 14:14:49 -1725.562411 28.4831 BFGS: 938 14:14:49 -1727.253086 29.0930 BFGS: 939 14:14:49 -1728.891376 28.6112 BFGS: 940 14:14:49 -1730.476319 29.2863 BFGS: 941 14:14:49 -1732.015253 28.5035 BFGS: 942 14:14:49 -1733.506267 29.0048 BFGS: 943 14:14:49 -1734.952346 28.2599 BFGS: 944 14:14:50 -1736.357011 28.3926 BFGS: 945 14:14:50 -1737.721854 27.7589 BFGS: 946 14:14:50 -1739.049538 27.6022 BFGS: 947 14:14:50 -1740.344953 27.0382 BFGS: 948 14:14:50 -1741.614300 26.6989 BFGS: 949 14:14:50 -1742.852104 26.1553 BFGS: 950 14:14:51 -1744.070626 26.0429 BFGS: 951 14:14:51 -1745.272460 26.0016 BFGS: 952 14:14:51 -1746.456930 25.9428 BFGS: 953 14:14:51 -1747.622742 25.8672 BFGS: 954 14:14:51 -1748.772913 25.7740 BFGS: 955 14:14:51 -1749.906484 25.6657 BFGS: 956 14:14:51 -1751.020139 25.5383 BFGS: 957 14:14:52 -1752.120943 25.3980 BFGS: 958 14:14:52 -1753.206607 25.2443 BFGS: 959 14:14:52 -1754.274172 25.0764 BFGS: 960 14:14:52 -1755.325814 24.8985 BFGS: 961 14:14:52 -1756.360077 24.7123 BFGS: 962 14:14:52 -1757.379993 24.5186 BFGS: 963 14:14:53 -1758.385575 24.3249 BFGS: 964 14:14:53 -1759.375298 24.2878 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1866 14:18:56 -2974.885392 15.3415 BFGS: 1867 14:18:57 -2974.885399 15.3417 BFGS: 1868 14:18:57 -2974.885428 15.3399 BFGS: 1869 14:18:57 -2974.885473 15.3363 BFGS: 1870 14:18:58 -2974.885603 15.3270 BFGS: 1871 14:18:58 -2974.885915 15.3120 BFGS: 1872 14:18:58 -2974.886740 15.2832 BFGS: 1873 14:18:59 -2974.888868 15.2365 BFGS: 1874 14:18:59 -2974.894437 15.1581 BFGS: 1875 14:18:59 -2974.908947 15.0141 BFGS: 1876 14:19:00 -2974.946687 14.7746 BFGS: 1877 14:19:00 -2975.045124 14.3620 BFGS: 1878 14:19:00 -2975.298044 13.6416 BFGS: 1879 14:19:00 -2975.939271 13.4821 BFGS: 1880 14:19:01 -2976.588086 14.3022 BFGS: 1881 14:19:01 -2977.225569 14.7625 BFGS: 1882 14:19:01 -2977.879127 15.0637 BFGS: 1883 14:19:02 -2978.550454 15.2829 BFGS: 1884 14:19:02 -2979.256596 15.4417 BFGS: 1885 14:19:02 -2980.006684 15.5519 BFGS: 1886 14:19:02 -2980.861445 15.6034 BFGS: 1887 14:19:03 -2981.787134 15.5598 BFGS: 1888 14:19:03 -2982.906376 15.4114 BFGS: 1889 14:19:04 -2984.028058 15.1420 BFGS: 1890 14:19:04 -2985.683489 14.6255 BFGS: 1891 14:19:04 -2986.878831 14.1135 BFGS: 1892 14:19:05 -2989.087718 12.9118 BFGS: 1893 14:19:05 -2990.651746 11.8206 BFGS: 1894 14:19:06 -2993.119147 11.4520 BFGS: 1895 14:19:06 -2994.635162 11.9429 BFGS: 1896 14:19:06 -2995.771190 12.3296 BFGS: 1897 14:19:06 -2996.363863 12.6178 BFGS: 1898 14:19:07 -2996.546563 12.5852 BFGS: 1899 14:19:07 -2996.679361 12.3541 BFGS: 1900 14:19:07 -2996.910471 12.0149 BFGS: 1901 14:19:08 -2996.986869 11.8310 BFGS: 1902 14:19:08 -2997.069121 11.6387 BFGS: 1903 14:19:08 -2997.118207 11.5075 BFGS: 1904 14:19:08 -2997.162301 11.4143 BFGS: 1905 14:19:09 -2997.183406 11.4822 BFGS: 1906 14:19:09 -2997.193636 11.5198 BFGS: 1907 14:19:10 -2997.198871 11.5847 BFGS: 1908 14:19:10 -2997.201178 11.6046 BFGS: 1909 14:19:10 -2997.202689 11.6353 BFGS: 1910 14:19:11 -2997.203123 11.6342 BFGS: 1911 14:19:11 -2997.203470 11.6324 BFGS: 1912 14:19:11 -2997.203559 11.6295 BFGS: 1913 14:19:11 -2997.203659 11.6257 BFGS: 1914 14:19:12 -2997.203695 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1939 14:19:20 -3016.514208 16.6156 BFGS: 1940 14:19:20 -3017.871982 15.6686 BFGS: 1941 14:19:20 -3019.161270 14.6666 BFGS: 1942 14:19:21 -3020.446670 13.5392 BFGS: 1943 14:19:21 -3021.608025 12.4151 BFGS: 1944 14:19:22 -3022.786019 11.1110 BFGS: 1945 14:19:22 -3023.779723 9.8995 BFGS: 1946 14:19:22 -3024.887153 8.3361 BFGS: 1947 14:19:22 -3025.633233 7.8676 BFGS: 1948 14:19:23 -3026.567449 7.2506 BFGS: 1949 14:19:23 -3027.107871 6.6689 BFGS: 1950 14:19:23 -3027.689115 6.7738 BFGS: 1951 14:19:24 -3027.931566 6.6588 BFGS: 1952 14:19:24 -3028.001437 7.5425 BFGS: 1953 14:19:25 -3028.147863 6.9967 BFGS: 1954 14:19:25 -3028.233689 6.9176 BFGS: 1955 14:19:25 -3028.336809 6.9313 BFGS: 1956 14:19:26 -3028.384269 7.0457 BFGS: 1957 14:19:26 -3028.415251 7.1128 BFGS: 1958 14:19:26 -3028.435974 7.1252 BFGS: 1959 14:19:27 -3028.464858 7.1562 BFGS: 1960 14:19:27 -3028.477284 7.2071 BFGS: 1961 14:19:28 -3028.486852 7.2296 BFGS: 1962 14:19:28 -3028.491874 7.2249 BFGS: 1963 14:19:29 -3028.494515 7.2247 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BFGS: 1989 14:19:38 -3037.716089 6.8186 BFGS: 1990 14:19:38 -3038.732515 5.8829 BFGS: 1991 14:19:39 -3039.602349 5.8096 BFGS: 1992 14:19:39 -3040.272023 4.8306 BFGS: 1993 14:19:39 -3040.804881 4.5252 BFGS: 1994 14:19:39 -3041.126039 4.0085 BFGS: 1995 14:19:40 -3041.245687 3.6304 BFGS: 1996 14:19:40 -3041.249398 3.6156 BFGS: 1997 14:19:40 -3041.253564 3.5996 BFGS: 1998 14:19:40 -3041.254446 3.5913 BFGS: 1999 14:19:41 -3041.254950 3.5810 BFGS: 2000 14:19:41 -3041.255113 3.5748 BFGS: 2001 14:19:41 -3041.255281 3.5688 BFGS: 2002 14:19:42 -3041.255334 3.5675 BFGS: 2003 14:19:42 -3041.255425 3.5703 BFGS: 2004 14:19:42 -3041.255526 3.5727 BFGS: 2005 14:19:43 -3041.255799 3.5799 BFGS: 2006 14:19:43 -3041.256401 3.5894 BFGS: 2007 14:19:43 -3041.257957 3.6066 BFGS: 2008 14:19:44 -3041.261848 3.6308 BFGS: 2009 14:19:44 -3041.271823 3.6631 BFGS: 2010 14:19:44 -3041.297011 3.7007 BFGS: 2011 14:19:44 -3041.360767 3.7112 BFGS: 2012 14:19:45 -3041.512134 3.6061 BFGS: 2013 14:19:45 -3041.826763 3.1851 BFGS: 2014 14:19:45 -3042.322958 3.5778 BFGS: 2015 14:19:46 -3042.744947 3.9598 BFGS: 2016 14:19:46 -3042.893754 4.0079 BFGS: 2017 14:19:46 -3042.912318 3.9271 BFGS: 2018 14:19:47 -3042.913849 3.8982 BFGS: 2019 14:19:47 -3042.914380 3.9017 BFGS: 2020 14:19:47 -3042.914719 3.9149 BFGS: 2021 14:19:48 -3042.914842 3.9248 BFGS: 2022 14:19:48 -3042.914928 3.9383 BFGS: 2023 14:19:48 -3042.914936 3.9398 BFGS: 2024 14:19:49 -3042.914956 3.9411 BFGS: 2025 14:19:49 -3042.914991 3.9420 BFGS: 2026 14:19:49 -3042.915085 3.9433 BFGS: 2027 14:19:50 -3042.915309 3.9452 BFGS: 2028 14:19:50 -3042.915896 3.9479 BFGS: 2029 14:19:50 -3042.917406 3.9530 BFGS: 2030 14:19:50 -3042.921342 3.9617 BFGS: 2031 14:19:51 -3042.931595 3.9794 BFGS: 2032 14:19:51 -3042.958400 4.0146 BFGS: 2033 14:19:51 -3043.028698 4.0931 BFGS: 2034 14:19:52 -3043.214219 4.2757 BFGS: 2035 14:19:52 -3043.704173 4.7228 BFGS: 2036 14:19:52 -3044.392547 5.3473 BFGS: 2037 14:19:52 -3045.247144 6.3633 BFGS: 2038 14:19:53 -3046.094869 7.0940 BFGS: 2039 14:19:53 -3046.958846 7.6515 BFGS: 2040 14:19:53 -3047.840748 8.0929 BFGS: 2041 14:19:53 -3048.747010 8.4606 BFGS: 2042 14:19:54 -3049.666006 8.7354 BFGS: 2043 14:19:54 -3050.598786 8.9785 BFGS: 2044 14:19:54 -3051.545260 9.1428 BFGS: 2045 14:19:55 -3052.491025 9.3229 BFGS: 2046 14:19:55 -3053.449467 9.4079 BFGS: 2047 14:19:55 -3054.402174 9.5556 BFGS: 2048 14:19:55 -3055.371325 9.6288 BFGS: 2049 14:19:56 -3056.339555 9.7229 BFGS: 2050 14:19:56 -3057.324163 9.8125 BFGS: 2051 14:19:56 -3058.326800 9.9140 BFGS: 2052 14:19:56 -3059.336967 10.0196 BFGS: 2053 14:19:57 -3060.359950 10.1300 BFGS: 2054 14:19:57 -3061.383126 10.2631 BFGS: 2055 14:19:57 -3062.394058 10.3743 BFGS: 2056 14:19:58 -3063.413680 10.4863 BFGS: 2057 14:19:58 -3064.411999 10.5845 BFGS: 2058 14:19:58 -3065.405995 10.6709 BFGS: 2059 14:19:58 -3066.386523 10.7356 BFGS: 2060 14:19:59 -3067.359924 10.7829 BFGS: 2061 14:19:59 -3068.322598 10.7932 BFGS: 2062 14:19:59 -3069.273806 10.8132 BFGS: 2063 14:20:00 -3070.203876 10.7501 BFGS: 2064 14:20:00 -3071.143000 10.7703 BFGS: 2065 14:20:00 -3072.041178 10.5745 BFGS: 2066 14:20:00 -3072.964339 10.6840 BFGS: 2067 14:20:01 -3073.822629 10.2950 BFGS: 2068 14:20:01 -3074.719137 10.4835 BFGS: 2069 14:20:01 -3075.555545 10.6895 BFGS: 2070 14:20:02 -3076.406888 10.8603 BFGS: 2071 14:20:02 -3077.219102 11.0205 BFGS: 2072 14:20:02 -3078.029999 11.1459 BFGS: 2073 14:20:03 -3078.811825 11.2598 BFGS: 2074 14:20:03 -3079.585877 11.3255 BFGS: 2075 14:20:04 -3080.324418 11.3954 BFGS: 2076 14:20:04 -3081.055278 11.3773 BFGS: 2077 14:20:04 -3081.741638 11.4039 BFGS: 2078 14:20:05 -3082.428801 11.2969 BFGS: 2079 14:20:05 -3083.062184 11.2479 BFGS: 2080 14:20:06 -3083.685713 11.3388 BFGS: 2081 14:20:06 -3084.272298 11.3737 BFGS: 2082 14:20:06 -3084.836051 11.4238 BFGS: 2083 14:20:07 -3085.369666 11.4085 BFGS: 2084 14:20:07 -3085.867190 11.3964 BFGS: 2085 14:20:07 -3086.338332 11.2913 BFGS: 2086 14:20:08 -3086.775690 11.1801 BFGS: 2087 14:20:08 -3087.199159 10.9046 BFGS: 2088 14:20:08 -3087.613186 10.5303 BFGS: 2089 14:20:09 -3088.047865 9.8076 BFGS: 2090 14:20:09 -3088.579803 8.6291 BFGS: 2091 14:20:09 -3089.124942 7.9834 BFGS: 2092 14:20:10 -3089.563705 7.3940 BFGS: 2093 14:20:10 -3089.932860 7.2982 BFGS: 2094 14:20:10 -3090.277597 7.5358 BFGS: 2095 14:20:11 -3090.559422 7.8247 BFGS: 2096 14:20:11 -3090.802599 8.0801 BFGS: 2097 14:20:11 -3090.975959 8.3554 BFGS: 2098 14:20:11 -3091.088660 8.6273 BFGS: 2099 14:20:12 -3091.119980 8.7693 BFGS: 2100 14:20:12 -3091.134040 8.8019 BFGS: 2101 14:20:12 -3091.148797 8.7782 BFGS: 2102 14:20:12 -3091.157889 8.7546 BFGS: 2103 14:20:13 -3091.161190 8.7039 BFGS: 2104 14:20:13 -3091.162828 8.7167 BFGS: 2105 14:20:13 -3091.163691 8.7198 BFGS: 2106 14:20:14 -3091.164378 8.7173 BFGS: 2107 14:20:14 -3091.164558 8.7312 BFGS: 2108 14:20:14 -3091.164661 8.7307 BFGS: 2109 14:20:15 -3091.164698 8.7322 BFGS: 2110 14:20:15 -3091.164739 8.7322 BFGS: 2111 14:20:15 -3091.164761 8.7313 BFGS: 2112 14:20:15 -3091.164849 8.7288 BFGS: 2113 14:20:16 -3091.164998 8.7255 BFGS: 2114 14:20:16 -3091.165405 8.7218 BFGS: 2115 14:20:16 -3091.166374 8.7165 BFGS: 2116 14:20:17 -3091.168881 8.7122 BFGS: 2117 14:20:17 -3091.175257 8.7056 BFGS: 2118 14:20:17 -3091.191706 8.6997 BFGS: 2119 14:20:18 -3091.234101 8.6810 BFGS: 2120 14:20:18 -3091.342952 8.6393 BFGS: 2121 14:20:18 -3091.614950 8.4724 BFGS: 2122 14:20:18 -3092.285293 8.0086 BFGS: 2123 14:20:19 -3092.942298 7.5399 BFGS: 2124 14:20:19 -3093.639578 7.0743 BFGS: 2125 14:20:19 -3094.363056 6.6070 BFGS: 2126 14:20:20 -3095.086206 6.1466 BFGS: 2127 14:20:20 -3095.801716 5.6882 BFGS: 2128 14:20:20 -3096.488941 5.2346 BFGS: 2129 14:20:20 -3097.143307 4.7894 BFGS: 2130 14:20:21 -3097.762018 4.3332 BFGS: 2131 14:20:21 -3098.330151 3.9084 BFGS: 2132 14:20:21 -3098.841356 3.4676 BFGS: 2133 14:20:22 -3099.297681 3.0066 BFGS: 2134 14:20:22 -3099.688315 2.5420 BFGS: 2135 14:20:22 -3100.016080 2.0630 BFGS: 2136 14:20:23 -3100.281450 1.5694 BFGS: 2137 14:20:23 -3100.474446 1.0838 BFGS: 2138 14:20:23 -3100.600404 0.5908 BFGS: 2139 14:20:24 -3100.649721 0.0738 BFGS: 2140 14:20:24 -3100.650354 0.0124 BFGS: 2141 14:20:24 -3100.650360 0.0059 BFGS: 2142 14:20:25 -3100.650361 0.0014 BFGS: 2143 14:20:25 -3100.650361 0.0015 BFGS: 2144 14:20:25 -3100.650362 0.0003 BFGS: 2145 14:20:25 -3100.650362 0.0001 BFGS: 2146 14:20:26 -3100.650362 0.0000 BFGS: 2147 14:20:26 -3100.650362 0.0000 BFGS: 2148 14:20:26 -3100.650362 0.0000 BFGS: 2149 14:20:27 -3100.650362 0.0000 BFGS: 2150 14:20:27 -3100.650362 0.0000 BFGS: 2151 14:20:27 -3100.650362 0.0000 BFGS: 2152 14:20:28 -3100.650362 0.0000 BFGS: 2153 14:20:28 -3100.650362 0.0000 BFGS: 2154 14:20:28 -3100.650362 0.0000 BFGS: 2155 14:20:29 -3100.650362 0.0000 BFGS: 2156 14:20:29 -3100.650362 0.0000 BFGS: 2157 14:20:29 -3100.650362 0.0000 BFGS: 2158 14:20:29 -3100.650362 0.0000 BFGS: 2159 14:20:30 -3100.650362 0.0000 Minimization converged after 2159 steps. Maximum force component: 1.5425676180792682e-08 eV/Angstrom Maximum stress component: 9.696488137980636e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 8.20471654e-01 2.50000000e-01] [5.00000000e-01 6.79528346e-01 7.50000000e-01] [1.37449983e-27 1.79528346e-01 7.50000000e-01] [5.00000000e-01 3.20471654e-01 2.50000000e-01] [3.89913641e-01 4.31723454e-01 7.22571942e-01] [1.10086359e-01 6.82765457e-02 2.22571942e-01] [6.10086359e-01 4.31723454e-01 7.77428058e-01] [8.89913641e-01 6.82765457e-02 2.77428058e-01] [6.10086359e-01 5.68276546e-01 2.77428058e-01] [8.89913641e-01 9.31723454e-01 7.77428058e-01] [3.89913641e-01 5.68276546e-01 2.22571942e-01] [1.10086359e-01 9.31723454e-01 7.22571942e-01] [2.58495719e-01 7.02213239e-01 5.83108664e-01] [2.41504281e-01 7.97786761e-01 8.31086641e-02] [7.41504281e-01 7.02213239e-01 9.16891336e-01] [7.58495719e-01 7.97786761e-01 4.16891336e-01] [7.41504281e-01 2.97786761e-01 4.16891336e-01] [7.58495719e-01 2.02213239e-01 9.16891336e-01] [2.58495719e-01 2.97786761e-01 8.31086641e-02] [2.41504281e-01 2.02213239e-01 5.83108664e-01] [3.70895688e-01 2.00425001e-01 3.21953585e-01] [1.29104312e-01 2.99574999e-01 8.21953585e-01] [6.29104312e-01 2.00425001e-01 1.78046415e-01] [8.70895688e-01 2.99574999e-01 6.78046415e-01] [6.29104312e-01 7.99574999e-01 6.78046415e-01] [8.70895688e-01 7.00425001e-01 1.78046415e-01] [3.70895688e-01 7.99574999e-01 8.21953585e-01] [1.29104312e-01 7.00425001e-01 3.21953585e-01] [3.51644482e-01 3.21749443e-01 3.98329755e-01] [1.48355518e-01 1.78250557e-01 8.98329755e-01] [6.48355518e-01 3.21749443e-01 1.01670245e-01] [8.51644482e-01 1.78250557e-01 6.01670245e-01] [6.48355518e-01 6.78250557e-01 6.01670245e-01] [8.51644482e-01 8.21749443e-01 1.01670245e-01] [3.51644482e-01 6.78250557e-01 8.98329755e-01] [1.48355518e-01 8.21749443e-01 3.98329755e-01] [2.82711139e-01 4.15348070e-01 4.16569631e-01] [2.17288861e-01 8.46519298e-02 9.16569631e-01] [7.17288861e-01 4.15348070e-01 8.34303685e-02] [7.82711139e-01 8.46519298e-02 5.83430369e-01] [7.17288861e-01 5.84651930e-01 5.83430369e-01] [7.82711139e-01 9.15348070e-01 8.34303685e-02] [2.82711139e-01 5.84651930e-01 9.16569631e-01] [2.17288861e-01 9.15348070e-01 4.16569631e-01] [5.97961378e-01 7.60560260e-01 4.69408797e-01] [9.02038622e-01 7.39439740e-01 9.69408797e-01] [4.02038622e-01 7.60560260e-01 3.05912027e-02] [9.79613784e-02 7.39439740e-01 5.30591203e-01] [4.02038622e-01 2.39439740e-01 5.30591203e-01] [9.79613784e-02 2.60560260e-01 3.05912027e-02] [5.97961378e-01 2.39439740e-01 9.69408797e-01] [9.02038622e-01 2.60560260e-01 4.69408797e-01] [3.92202506e-01 8.84803755e-01 9.95660484e-01] [1.07797494e-01 6.15196245e-01 4.95660484e-01] [6.07797494e-01 8.84803755e-01 5.04339516e-01] [8.92202506e-01 6.15196245e-01 4.33951608e-03] [6.07797494e-01 1.15196245e-01 4.33951608e-03] [8.92202506e-01 3.84803755e-01 5.04339516e-01] [3.92202506e-01 1.15196245e-01 4.95660484e-01] [1.07797494e-01 3.84803755e-01 9.95660484e-01] [0.00000000e+00 5.53528283e-01 2.50000000e-01] [5.00000000e-01 9.46471717e-01 7.50000000e-01] [3.21387577e-28 4.46471717e-01 7.50000000e-01] [5.00000000e-01 5.35282825e-02 2.50000000e-01] [4.17296690e-01 8.33030783e-01 3.64853957e-01] [8.27033104e-02 6.66969217e-01 8.64853957e-01] [5.82703310e-01 8.33030783e-01 1.35146043e-01] [9.17296690e-01 6.66969217e-01 6.35146043e-01] [5.82703310e-01 1.66969217e-01 6.35146043e-01] [9.17296690e-01 3.33030783e-01 1.35146043e-01] [4.17296690e-01 1.66969217e-01 8.64853957e-01] [8.27033104e-02 3.33030783e-01 3.64853957e-01] [1.86322595e-01 5.36583415e-01 1.99235945e-01] [3.13677405e-01 9.63416585e-01 6.99235945e-01] [8.13677405e-01 5.36583415e-01 3.00764055e-01] [6.86322595e-01 9.63416585e-01 8.00764055e-01] [8.13677405e-01 4.63416585e-01 8.00764055e-01] [6.86322595e-01 3.65834150e-02 3.00764055e-01] [1.86322595e-01 4.63416585e-01 6.99235945e-01] [3.13677405e-01 3.65834150e-02 1.99235945e-01]] cellpar = Cell([[6.500712030328526, 9.086819440567551e-35, 0.0], [-9.89672668661944e-35, 4.924738792802211, 0.0], [0.0, 0.0, 2.5780169781960716]]) forces = [[-1.38597327e-43 6.89678165e-09 2.27774042e-28] [ 1.38597327e-43 -6.89678165e-09 -1.30156596e-28] [ 1.38597327e-43 -6.89678165e-09 -2.60313191e-28] [-1.38597327e-43 6.89678165e-09 1.30156596e-28] [-2.30466884e-09 -4.54016959e-09 -4.12150491e-09] [ 2.30466884e-09 4.54016959e-09 -4.12150491e-09] [ 2.30466884e-09 -4.54016959e-09 4.12150491e-09] [-2.30466884e-09 4.54016959e-09 4.12150491e-09] [ 2.30466884e-09 4.54016959e-09 4.12150491e-09] [-2.30466884e-09 -4.54016959e-09 4.12150491e-09] [-2.30466884e-09 4.54016959e-09 -4.12150491e-09] [ 2.30466884e-09 -4.54016959e-09 -4.12150491e-09] [-1.53880699e-09 -5.72089523e-09 -6.07075983e-09] [ 1.53880699e-09 5.72089523e-09 -6.07075983e-09] [ 1.53880699e-09 -5.72089523e-09 6.07075983e-09] [-1.53880699e-09 5.72089523e-09 6.07075983e-09] [ 1.53880699e-09 5.72089523e-09 6.07075983e-09] [-1.53880699e-09 -5.72089523e-09 6.07075983e-09] [-1.53880699e-09 5.72089523e-09 -6.07075983e-09] [ 1.53880699e-09 -5.72089523e-09 -6.07075983e-09] [-6.11299869e-11 -1.03119806e-10 6.09578314e-09] [ 6.11299869e-11 1.03119806e-10 6.09578314e-09] [ 6.11299869e-11 -1.03119806e-10 -6.09578314e-09] [-6.11299869e-11 1.03119806e-10 -6.09578314e-09] [ 6.11299869e-11 1.03119806e-10 -6.09578314e-09] [-6.11299869e-11 -1.03119806e-10 -6.09578314e-09] [-6.11299869e-11 1.03119806e-10 6.09578314e-09] [ 6.11299869e-11 -1.03119806e-10 6.09578314e-09] [-1.53991431e-09 -2.63294823e-09 -6.79582346e-09] [ 1.53991431e-09 2.63294823e-09 -6.79582346e-09] [ 1.53991431e-09 -2.63294823e-09 6.79582346e-09] [-1.53991431e-09 2.63294823e-09 6.79582346e-09] [ 1.53991431e-09 2.63294823e-09 6.79582346e-09] [-1.53991431e-09 -2.63294823e-09 6.79582346e-09] [-1.53991431e-09 2.63294823e-09 -6.79582346e-09] [ 1.53991431e-09 -2.63294823e-09 -6.79582346e-09] [ 1.90887435e-10 4.42081384e-09 1.23157338e-09] [-1.90887435e-10 -4.42081384e-09 1.23157338e-09] [-1.90887435e-10 4.42081384e-09 -1.23157338e-09] [ 1.90887435e-10 -4.42081384e-09 -1.23157338e-09] [-1.90887435e-10 -4.42081384e-09 -1.23157338e-09] [ 1.90887435e-10 4.42081384e-09 -1.23157338e-09] [ 1.90887435e-10 -4.42081384e-09 1.23157338e-09] [-1.90887435e-10 4.42081384e-09 1.23157338e-09] [-1.03133018e-09 3.76594984e-09 7.03325072e-10] [ 1.03133018e-09 -3.76594984e-09 7.03325072e-10] [ 1.03133018e-09 3.76594984e-09 -7.03325072e-10] [-1.03133018e-09 -3.76594984e-09 -7.03325072e-10] [ 1.03133018e-09 -3.76594984e-09 -7.03325072e-10] [-1.03133018e-09 3.76594984e-09 -7.03325072e-10] [-1.03133018e-09 -3.76594984e-09 7.03325072e-10] [ 1.03133018e-09 3.76594984e-09 7.03325072e-10] [-1.92535595e-09 -7.92177655e-10 4.24735648e-10] [ 1.92535595e-09 7.92177655e-10 4.24735648e-10] [ 1.92535595e-09 -7.92177655e-10 -4.24735648e-10] [-1.92535595e-09 7.92177655e-10 -4.24735648e-10] [ 1.92535595e-09 7.92177655e-10 -4.24735648e-10] [-1.92535595e-09 -7.92177655e-10 -4.24735648e-10] [-1.92535595e-09 7.92177655e-10 4.24735648e-10] [ 1.92535595e-09 -7.92177655e-10 4.24735648e-10] [-1.23075782e-28 -2.08981632e-09 -1.62695745e-28] [-4.19968283e-44 2.08981632e-09 -2.60313191e-28] [ 1.64101042e-28 2.08981632e-09 2.60313191e-28] [ 4.19968283e-44 -2.08981632e-09 1.30156596e-28] [ 3.76014716e-09 -8.34763254e-09 6.28575458e-09] [-3.76014716e-09 8.34763254e-09 6.28575458e-09] [-3.76014716e-09 -8.34763254e-09 -6.28575458e-09] [ 3.76014716e-09 8.34763254e-09 -6.28575458e-09] [-3.76014716e-09 8.34763254e-09 -6.28575458e-09] [ 3.76014716e-09 -8.34763254e-09 -6.28575458e-09] [ 3.76014716e-09 8.34763254e-09 6.28575458e-09] [-3.76014716e-09 -8.34763254e-09 6.28575458e-09] [ 5.09200462e-09 1.54256762e-08 6.01054960e-09] [-5.09200462e-09 -1.54256762e-08 6.01054960e-09] [-5.09200462e-09 1.54256762e-08 -6.01054960e-09] [ 5.09200462e-09 -1.54256762e-08 -6.01054960e-09] [-5.09200462e-09 -1.54256762e-08 -6.01054960e-09] [ 5.09200462e-09 1.54256762e-08 -6.01054960e-09] [ 5.09200462e-09 -1.54256762e-08 6.01054960e-09] [-5.09200462e-09 1.54256762e-08 6.01054960e-09]] stress = [-1.07039648e-10 -9.69648814e-10 9.44910994e-10 0.00000000e+00 0.00000000e+00 9.03217088e-45] energy per atom = -38.75812951914135 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0